propan-2-yl (2S)-2-[[[(2R,3R,5R)-4,4-difluoro-3-hydroxy-5-[4-(2-methylpropyl)-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-(1-oxo-1-phenylmethoxypropan-2-yl)oxyphosphoryl]amino]propanoate

C29H40F2N3O10P — CID 163465425

About propan-2-yl (2S)-2-[[[(2R,3R,5R)-4,4-difluoro-3-hydroxy-5-[4-(2-methylpropyl)-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-(1-oxo-1-phenylmethoxypropan-2-yl)oxyphosphoryl]amino]propanoate

propan-2-yl (2S)-2-[[[(2R,3R,5R)-4,4-difluoro-3-hydroxy-5-[4-(2-methylpropyl)-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-(1-oxo-1-phenylmethoxypropan-2-yl)oxyphosphoryl]amino]propanoate (PubChem CID 163465425) has the molecular formula C29H40F2N3O10P and a molecular weight of 659.62 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[[(2R,3R,5R)-4,4-difluoro-3-hydroxy-5-[4-(2-methylpropyl)-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-(1-oxo-1-phenylmethoxypropan-2-yl)oxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-2-[[[(2R,3R,5R)-4,4-difluoro-3-hydroxy-5-[4-(2-methylpropyl)-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-(1-oxo-1-phenylmethoxypropan-2-yl)oxyphosphoryl]amino]propanoate
• PubChem CID: 163465425
• Molecular Formula: C29H40F2N3O10P
• Molecular Weight: 659.62 g/mol
• Exact Mass: 659.24
• IUPAC Name: propan-2-yl (2S)-2-[[[(2R,3R,5R)-4,4-difluoro-3-hydroxy-5-[4-(2-methylpropyl)-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-(1-oxo-1-phenylmethoxypropan-2-yl)oxyphosphoryl]amino]propanoate
• SMILES: CC(C)Cc1ccn([C@@H]2O[C@H](COP(=O)(N[C@@H](C)C(=O)OC(C)C)OC(C)C(=O)OCc3ccccc3)[C@@H](O)C2(F)F)c(=O)n1
• InChI: InChI=1S/C29H40F2N3O10P/c1-17(2)14-22-12-13-34(28(38)32-22)27-29(30,31)24(35)23(43-27)16-41-45(39,33-19(5)25(36)42-18(3)4)44-20(6)26(37)40-15-21-10-8-7-9-11-21/h7-13,17-20,23-24,27,35H,14-16H2,1-6H3,(H,33,39)/t19-,20?,23+,24+,27+,45?/m0/s1
• InChIKey: PASFBBUZFFJJOE-HRFJXDLKSA-N
• XLogP: 3.54
• TPSA: 164.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.62
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-[[[(2R,3R,5R)-4,4-difluoro-3-hydroxy-5-[4-(2-methylpropyl)-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-(1-oxo-1-phenylmethoxypropan-2-yl)oxyphosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl (2S)-2-[[[(2R,3R,5R)-4,4-difluoro-3-hydroxy-5-[4-(2-methylpropyl)-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-(1-oxo-1-phenylmethoxypropan-2-yl)oxyphosphoryl]amino]propanoate (CID 163465425) is propan-2-yl (2S)-2-[[[(2R,3R,5R)-4,4-difluoro-3-hydroxy-5-[4-(2-methylpropyl)-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-(1-oxo-1-phenylmethoxypropan-2-yl)oxyphosphoryl]amino]propanoate.

What is the SMILES notation for propan-2-yl (2S)-2-[[[(2R,3R,5R)-4,4-difluoro-3-hydroxy-5-[4-(2-methylpropyl)-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-(1-oxo-1-phenylmethoxypropan-2-yl)oxyphosphoryl]amino]propanoate?

The canonical SMILES for propan-2-yl (2S)-2-[[[(2R,3R,5R)-4,4-difluoro-3-hydroxy-5-[4-(2-methylpropyl)-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-(1-oxo-1-phenylmethoxypropan-2-yl)oxyphosphoryl]amino]propanoate is CC(C)Cc1ccn([C@@H]2O[C@H](COP(=O)(N[C@@H](C)C(=O)OC(C)C)OC(C)C(=O)OCc3ccccc3)[C@@H](O)C2(F)F)c(=O)n1.

What is the InChIKey of propan-2-yl (2S)-2-[[[(2R,3R,5R)-4,4-difluoro-3-hydroxy-5-[4-(2-methylpropyl)-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-(1-oxo-1-phenylmethoxypropan-2-yl)oxyphosphoryl]amino]propanoate?

The InChIKey is PASFBBUZFFJJOE-HRFJXDLKSA-N. The full InChI is InChI=1S/C29H40F2N3O10P/c1-17(2)14-22-12-13-34(28(38)32-22)27-29(30,31)24(35)23(43-27)16-41-45(39,33-19(5)25(36)42-18(3)4)44-20(6)26(37)40-15-21-10-8-7-9-11-21/h7-13,17-20,23-24,27,35H,14-16H2,1-6H3,(H,33,39)/t19-,20?,23+,24+,27+,45?/m0/s1.

What are the key properties of propan-2-yl (2S)-2-[[[(2R,3R,5R)-4,4-difluoro-3-hydroxy-5-[4-(2-methylpropyl)-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-(1-oxo-1-phenylmethoxypropan-2-yl)oxyphosphoryl]amino]propanoate?

propan-2-yl (2S)-2-[[[(2R,3R,5R)-4,4-difluoro-3-hydroxy-5-[4-(2-methylpropyl)-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-(1-oxo-1-phenylmethoxypropan-2-yl)oxyphosphoryl]amino]propanoate has a molecular weight of 659.62 g/mol, XLogP of 3.54, 15 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2S)-2-[[[(2R,3R,5R)-4,4-difluoro-3-hydroxy-5-[4-(2-methylpropyl)-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-(1-oxo-1-phenylmethoxypropan-2-yl)oxyphosphoryl]amino]propanoate is sourced from PubChem (CID 163465425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).